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PUBCHEM-ZINC00346899

 MMsINC code: MMs02660499
Type: Neutral
Formula: C17H11NS2
SMILES:   S1c2c(N=C(c3ccsc13)c1ccccc1)cccc2
InChI:   InChI=1/C17H11NS2/c1-2-6-12(7-3-1)16-13-10-11-19-17(13)20-15-9-5-4-8-14(15)18-16/h1-11H

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Potential Energy
Epot(MMFF94)=88.8509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.414 g/mol  logS: -6.54109  SlogP: 5.3818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593238  Sterimol/B1: 3.29191  Sterimol/B2: 3.39281  Sterimol/B3: 3.76596
  Sterimol/B4: 7.4712  Sterimol/L: 14.0974 
 
 Surface and Volume Properties
  Accessible surface: 492.068  Positive charged surface: 217.742  Negative charged surface: 274.325  Volume: 270.75
  Hydrophobic surface: 484.573  Hydrophilic surface: 7.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.